This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble. Paper IV [N. Gnan et al., J. Chem. Phys. 131, 234504 (2009)] showed that strongly correlating liquids have "isomorphs," which are curves in the phase diagram alo...

Gas phase adsorption of binary mixtures on planar walls in dispersive systems was studied by molecular dynamics simulations, extending a previous study the pure components. The interactions between all particles, fluid as well solid, were described Lennard-Jones truncated and shifted potential with cutoff radius 2.5 σ. Two classes studied: (a) symmetric mixtures, which components also their wal...

The behaviour of energy polydisperse 2d Lennard–Jones fluid (in thin-film geometry) is studied subjected to linear flow field using molecular dynamics simulations. By considering neutral and selective substrates, we systematically explore the effect on particle ordering as well response system. It shown that density profile, spatial organisation local identity in film are affected. Furthermore,...

In concentrated solid solutions, the random distribution of elements different sizes induces characteristic displacement and stress fields at root solution strengthening. The aim this two-part article is to derive statistical properties these elastic fields. present Part I focuses on variance fields, while II addresses their spatial correlations. first part, we develop two models based respecti...

Brock Marrs, Center for Applied Energy Research, University of Kentucky, Lexington, KY 40511 Polly Sinnett-Jones, University of Southampton, United Kingdom SO17 1BJ Ian Sinclair, University of Southampton, United Kingdom SO17 1BJ Rodney Andrews, Center for Applied Energy Research, University of Kentucky, Lexington, KY 40511 David Pienkowski, Center for Biomedical Engineering, University of Kent...

The observed decrease in local mode anharmonicity with increasing methyl substitution in butane is related to a change in potential energy along a methyl CH-stretching coordinate. The potential energy change is modeled by Lennard-Jones 6-12 and Morse potentials and the resultant potential parameters are discussed.

We describe a global optimization technique using “basin-hopping” in which the potential energy surface is transformed into a collection of interpenetrating staircases. This method has been designed to exploit the features that recent work suggests must be present in an energy landscape for efficient relaxation to the global minimum. The transformation associates any point in configuration spac...